2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride

C23H35ClN4O — CID 120741664

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)Cc2c(C)nn(CC(C)C)c2C)cc1.Cl
InChIInChI=1S/C23H34N4O.ClH/c1-6-19-7-9-20(10-8-19)22-14-24-11-12-26(22)23(28)13-21-17(4)25-27(18(21)5)15-16(2)3;/h7-10,16,22,24H,6,11-15H2,1-5H3;1H
InChIKeyZTEROQYFOBGFEN-UHFFFAOYSA-N
MW419.01 g/mol
LogP3.86
Rot. Bonds6

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120741664) has the molecular formula C23H35ClN4O and a molecular weight of 419.01 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID120741664
Molecular FormulaC23H35ClN4O
Molecular Weight419.01 g/mol
Exact Mass418.25
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)Cc2c(C)nn(CC(C)C)c2C)cc1.Cl
InChIInChI=1S/C23H34N4O.ClH/c1-6-19-7-9-20(10-8-19)22-14-24-11-12-26(22)23(28)13-21-17(4)25-27(18(21)5)15-16(2)3;/h7-10,16,22,24H,6,11-15H2,1-5H3;1H
InChIKeyZTEROQYFOBGFEN-UHFFFAOYSA-N
XLogP3.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472075
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119472076
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 120736336
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone;hydrochloride
CID 120740892
N-[4-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide;hydrochloride
CID 120741686
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120741416
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 120741375
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 120739990
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120741698
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone;dihydrochloride
CID 120740374

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride (CID 120741664) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride is CCc1ccc(C2CNCCN2C(=O)Cc2c(C)nn(CC(C)C)c2C)cc1.Cl.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is ZTEROQYFOBGFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.ClH/c1-6-19-7-9-20(10-8-19)22-14-24-11-12-26(22)23(28)13-21-17(4)25-27(18(21)5)15-16(2)3;/h7-10,16,22,24H,6,11-15H2,1-5H3;1H.
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 419.01 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120741664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).